[(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate

C12H18O3 — CID 90382192

IUPAC[(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate
SMILESC=C(C)C1C=C[C@](O)(COC(C)=O)CC1
InChIInChI=1S/C12H18O3/c1-9(2)11-4-6-12(14,7-5-11)8-15-10(3)13/h4,6,11,14H,1,5,7-8H2,2-3H3/t11?,12-/m1/s1
InChIKeyVFVJYMAACGYTMS-PIJUOVFKSA-N
MW210.27 g/mol
LogP1.82
Rot. Bonds3

About [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate

[(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate (PubChem CID 90382192) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate
PubChem CID90382192
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate
SMILESC=C(C)C1C=C[C@](O)(COC(C)=O)CC1
InChIInChI=1S/C12H18O3/c1-9(2)11-4-6-12(14,7-5-11)8-15-10(3)13/h4,6,11,14H,1,5,7-8H2,2-3H3/t11?,12-/m1/s1
InChIKeyVFVJYMAACGYTMS-PIJUOVFKSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-1-ethyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 130265222
1-(hydroxymethyl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 14263532
(1S,4S)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 12618691
argon;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 159755681
3-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohexene
CID 562417
3-methyl-3-methylperoxy-6-prop-1-en-2-ylcyclohexene
CID 140938961
6-(1,1-dideuterioprop-1-en-2-yl)-3,3-dimethylcyclohexene
CID 167650322
(8S)-8-prop-1-en-2-yl-1-oxaspiro[4.5]dec-6-en-2-one
CID 101145323
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140
(1-prop-1-en-2-ylcyclobutyl)methyl acetate
CID 154240293
(1-aminocyclopropyl)methyl acetate
CID 150213578
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate?
The IUPAC name of [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate (CID 90382192) is [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate?
The canonical SMILES for [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate is C=C(C)C1C=C[C@](O)(COC(C)=O)CC1.
What is the InChIKey of [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate?
The InChIKey is VFVJYMAACGYTMS-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)11-4-6-12(14,7-5-11)8-15-10(3)13/h4,6,11,14H,1,5,7-8H2,2-3H3/t11?,12-/m1/s1.
What are the key properties of [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate?
[(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate has a molecular weight of 210.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-hydroxy-4-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl acetate is sourced from PubChem (CID 90382192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).